ChemSpider 2D Image | thiocyanato thiocyanate | C2N2S2

thiocyanato thiocyanate

  • Molecular FormulaC2N2S2
  • Average mass116.165 Da
  • Monoisotopic mass115.950287 Da
  • ChemSpider ID61468

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(SCN)2
505-14-6 [RN]
azanylidyne-cyanodisulfanylmethane
azanylidyne-cyanodisulfanyl-methane
bis[(cyanido--C)sulfur](S--S)
bis[(cyanido--C)sulfur](S--S); disulfanedicarbonitrile
cyanodisulfanyl-nitrido-methane
cyanodisulfanyl-nitrilomethane
cyanodisulfanyl-nitrilo-methane
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:30063 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 209.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.6±3.0 kJ/mol
Flash Point: 80.5±22.6 °C
Index of Refraction: 1.630
Molar Refractivity: 27.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.71
ACD/KOC (pH 5.5): 105.51
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.71
ACD/KOC (pH 7.4): 105.51
Polar Surface Area: 98 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 82.2±3.0 dyne/cm
Molar Volume: 76.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00564  (Modified Grain method)
    Subcooled liquid VP: 0.00802 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5569
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10473 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.548E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -3.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6922
   Biowin2 (Non-Linear Model)     :   0.7956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9425  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6802  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3666
   Biowin6 (MITI Non-Linear Model):   0.3042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.07 Pa (0.00802 mm Hg)
  Log Koa (Koawin est  ): 5.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E-006 
       Octanol/air (Koa) model:  4.91E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000101 
       Mackay model           :  0.000224 
       Octanol/air (Koa) model:  3.93E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.0000 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.23
      Log Koc:  1.451 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.445 (BCF = 2.785)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        168  hours   (7.001 days)
    Half-Life from Model Lake :       1923  hours   (80.15 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.159           1.14         1000       
   Water     38.9            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.092           3.24e+003    0          
     Persistence Time: 370 hr




                    

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